(5E)-5-{[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione

• ChemBase ID: 250918
• Molecular Formular: C12H9F2NO4S
• Molecular Mass: 301.2659664
• Monoisotopic Mass: 301.02203521
• SMILES: N1C(=O)S/C(=C/c2cc(c(OC(F)F)cc2)OC)/C1=O
• Canonical SMILES: COc1cc(ccc1OC(F)F)/C=C\1/SC(=O)NC1=O
• InChI: InChI=1S/C12H9F2NO4S/c1-18-8-4-6(2-3-7(8)19-11(13)14)5-9-10(16)15-12(17)20-9/h2-5,11H,1H3,(H,15,16,17)/b9-5+
• InChIKey: WRFAYKGRGVRSAG-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-{[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5E)-5-{[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione
• Synonyms: (5E)-5-{[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione

Database IDs

• MDL Number: MFCD11857757
• PubChem SID: 164306828
• PubChem CID: 39869305

CALCULATED PROPERTIES

• Acid pKa: 7.402613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4560359
• LogD (pH = 7.4): 2.1665447
• Log P: 2.4613748
• Molar Refractivity: 69.1563 cm^3
• Polarizability: 25.894787 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.816

Product Information

• Purity: 95%